4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide

C16H23NO3S — CID 115075339

IUPAC4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide
SMILESCC1(COc2ccc3c(c2)CCCN3)CCS(=O)(=O)CC1
InChIInChI=1S/C16H23NO3S/c1-16(6-9-21(18,19)10-7-16)12-20-14-4-5-15-13(11-14)3-2-8-17-15/h4-5,11,17H,2-3,6-10,12H2,1H3
InChIKeyHCPCXLACAFIJRI-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.64
Rot. Bonds3

About 4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide

4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide (PubChem CID 115075339) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide
PubChem CID115075339
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide
SMILESCC1(COc2ccc3c(c2)CCCN3)CCS(=O)(=O)CC1
InChIInChI=1S/C16H23NO3S/c1-16(6-9-21(18,19)10-7-16)12-20-14-4-5-15-13(11-14)3-2-8-17-15/h4-5,11,17H,2-3,6-10,12H2,1H3
InChIKeyHCPCXLACAFIJRI-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide
CID 115075355
4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxy)thiane 1,1-dioxide
CID 115075238
6-[(1-ethyl-3-methylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 115075288
4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide
CID 115075338
7-[(1,4-dimethylcyclohexyl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 115075481
7-[(1,3-dimethylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 115075463
6-[(4,4-dimethylcyclohexyl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 115075304
7-[(1,3-dimethylpiperidin-3-yl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 115075538
6-(1,4-dimethylpiperidin-4-yl)oxy-1,2,3,4-tetrahydroquinoline
CID 115075243
methyl 5-fluoro-13-[(4-methyl-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-4-carboxylate
CID 118619391
5-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-2,3-dihydro-1H-indole
CID 115074531
6-[(4-methylpiperidin-4-yl)methoxy]-2,3-dihydro-1H-indole
CID 115074794

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide?
The IUPAC name of 4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide (CID 115075339) is 4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide.
What is the SMILES notation for 4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide?
The canonical SMILES for 4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide is CC1(COc2ccc3c(c2)CCCN3)CCS(=O)(=O)CC1.
What is the InChIKey of 4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide?
The InChIKey is HCPCXLACAFIJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(6-9-21(18,19)10-7-16)12-20-14-4-5-15-13(11-14)3-2-8-17-15/h4-5,11,17H,2-3,6-10,12H2,1H3.
What are the key properties of 4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide?
4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide has a molecular weight of 309.43 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide is sourced from PubChem (CID 115075339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).